Crystallography Open Database

Information card for entry 7060996

Preview

Coordinates	7060996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Br0.3 Cl0.7 Ir N3
Calculated formula	C21 H23 Br0.296 Cl0.704 Ir N3
Title of publication	NHC ligand-based half-sandwich iridium complexes: synthesis, structure and catalytic activity in acceptorless dehydrogenation and transfer hydrogenation
Authors of publication	Li, Rong-Jian; Wang, Yang; Jin, Yan; Deng, Wei; Liu, Zhen-Jiang; Yao, Zi-Jian
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	40
Pages of publication	19002 - 19010
a	15.9625 ± 0.0014 Å
b	15.315 ± 0.0013 Å
c	8.0607 ± 0.0007 Å
α	90°
β	95.794 ± 0.004°
γ	90°
Cell volume	1960.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270488 (current)	2021-11-06	cif/ Updating files of 7060996, 7060997 Original log message: Adding full bibliography for 7060996--7060997.cif.	7060996.cif
269554	2021-10-05	cif/ Adding structures of 7060996, 7060997 via cif-deposit CGI script.	7060996.cif